N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide

C21H33N5O2 — CID 110964093

IUPACN-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)CC(C)C)c1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C21H33N5O2/c1-5-22-21(26-11-9-25(10-12-26)17(4)27)23-15-18-7-6-8-19(14-18)24-20(28)13-16(2)3/h6-8,14,16H,5,9-13,15H2,1-4H3,(H,22,23)(H,24,28)
InChIKeyVOSLYUXXPSQPRR-UHFFFAOYSA-N
MW387.53 g/mol
LogP2.30
Rot. Bonds6

About N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide

N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide (PubChem CID 110964093) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide
PubChem CID110964093
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC NameN-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)CC(C)C)c1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C21H33N5O2/c1-5-22-21(26-11-9-25(10-12-26)17(4)27)23-15-18-7-6-8-19(14-18)24-20(28)13-16(2)3/h6-8,14,16H,5,9-13,15H2,1-4H3,(H,22,23)(H,24,28)
InChIKeyVOSLYUXXPSQPRR-UHFFFAOYSA-N
XLogP2.30
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 110962411
N-[3-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111220192
ethyl 4-[N-ethyl-N'-[[3-(2-methylbutanoylamino)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163549
N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 110963978
N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 110963706
N-[3-[[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 110961808
4-acetyl-N'-benzyl-N-ethylpiperazine-1-carboximidamide
CID 110962963
N-[3-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111210260
2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-phenylacetamide
CID 110962985
3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
CID 110962648
4-acetyl-N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963260
4-acetyl-N'-[(3-cyanophenyl)methyl]-N-ethylpiperazine-1-carboximidamide
CID 110962407

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide?
The IUPAC name of N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide (CID 110964093) is N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide is CCN/C(=N\Cc1cccc(NC(=O)CC(C)C)c1)N1CCN(C(C)=O)CC1.
What is the InChIKey of N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide?
The InChIKey is VOSLYUXXPSQPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-5-22-21(26-11-9-25(10-12-26)17(4)27)23-15-18-7-6-8-19(14-18)24-20(28)13-16(2)3/h6-8,14,16H,5,9-13,15H2,1-4H3,(H,22,23)(H,24,28).
What are the key properties of N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide?
N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide has a molecular weight of 387.53 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 110964093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).